| 应用线性自由能关系估算药用活性化合物的生物碳质-水吸附系数 |
| 摘要点击 1400 全文点击 640 投稿时间：2016-06-05 修订日期：2016-06-26 |
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| 中文关键词 药用活性化合物 生物碳质 吸附系数 线性自由能关系 分子间作用力 |
| 英文关键词 pharmaceutically active compounds biochar sorption coefficients linear free energy relationship intermolecular interaction |
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| 中文摘要 |
| 线性自由能关系（LFER）可以用来预测生物碳质对水中药用活性化合物（PhACs）的吸附系数，并确定不同分子间作用力对生物碳质吸附性能的相对贡献.利用商业水稻秸秆生物碳质（碳化温度400~500℃，200目）与14种带有不同表面官能团的PhACs（羧酸类、羟基类、氮杂环类）进行了吸附等温实验.各物质的等温吸附实验数据均可用Freundlich方程进行很好地拟合.通过建立的LFER模型，可以预测吸附质任一化学饱和水平（CW/SW）下的lgKd，activity.利用复相关系数（R2=0.93）、回归系数标准偏差（SE=0.23）、F统计量（268）、去一法交叉验证系数（QLOO2=0.90）以及外部样本交叉验证相关系数（QEXT2=0.92）等方法对该模型进行验证，结果表明，其显著性与稳健性较好，具有预测能力.模型结果表明在低浓度范围内，空穴作用（V）与氢键碱作用（B）在整个吸附过程中起到主导作用，其中空穴作用为正贡献，氢键碱作用为负贡献. |
| 英文摘要 |
| A linear free energy relationship (LFER) approach was used to predict the sorption coefficients of pharmaceutically active compounds (PhACs) to commercial biochar from aqueous solution, and to investigate the contributions of different intermolecular interactions in the overall sorption process. 14 PhACs with diverse functional groups (carboxyl, hydroxyl and nitrogenous heterocyclic) were selected as sorbates. All isotherm data of PhACs sorption to commercial rice straws biochar (carbonization temperature: 400-500℃, 200 mesh) could be well fitted by the Freundlich equation. The established LFER model could predict the value of sorption coefficient lgKd,activity at arbitrary levels of chemical saturation. The values of multiple correlation coefficient (R2=0.93), standard error (SE=0.23), F-statistic (268), leave-one-out cross validation (QLOO2=0.90), external cross validation correlation coefficient (QEXT2=0.92) indicated that the model was stable and of high predictive ability. The calculated results of the LFER model showed that, at lower sorbate concentration, sorption was dominated by the positive effect of cavity and the negative effect of sorbate capability of electron donation. |
